Table 4.

ADMET prediction scores for the selected compounds.

Properties.	Compounds
	5b	5d
Physicochemical Properties
Molecular weight (g/mol)	407.92	391.92
No. of heavy atoms	27	26
No. of aromatic heavy atoms	10	10
Fraction Csp3	0.39	0.39
No. of rotatable bonds	8	7
No. of H-bond acceptors	5	4
No. of H-bond donors	2	2
Molar refractivity	114.72	113.20
TPSA (Å2)	103.10	93.87
Lipophilicity
Log Po/w (iLOGP)	3.65	3.21
Log Po/w (XLOGP3)	2.47	2.86
Log Po/w (WLOGP)	1.65	1.95
Log Po/w (MLOGP)	0.97	1.50
Log Po/w (SILICOS-IT)	3.96	4.41
Consensus Log Po/w	2.54	2.79
Water Solubility
Log S (ESOL)	−3.67	−3.89
Solubility (mg/mL; mol/L)	8.70 × 10−2; 2.13 × 10−4	5.00 × 10−2; 1.28 × 10−4
Class	Soluble	Soluble
Log S (ALi)	−4.28	−4.49
Solubility(mg/ml; mol/l)	2.14 × 10−2; 5.26 × 10−5	1.27 × 10−2; 3.23 × 10−5
Class	Moderately soluble	Moderately soluble
Log S (SILICOS-IT)	−5.70	−5.98
Solubility (mg/ml; mol/l)	8.06 × 10−4; 1.98 × 10−6	4.13 × 10−4; 1.05 × 10−6
Class	Moderately soluble	Moderately soluble
Pharmacokinetics
GI absorption	High	High
BBB permeant	No	No
P-gp substrate	Yes	Yes
CYP1A2 inhibitor	Yes	Yes
CYP2C19 inhibitor	Yes	Yes
CYP2C9 inhibitor	Yes	Yes
CYP2D6 inhibitor	No	Yes
CYP3A4 inhibitor	Yes	Yes
Log Kp (skin permeation) (cm/s)	−7.03	−6.66
Druglikeness
Lipinski	Yes; 0 violation	Yes; 0 violation
Ghose	Yes; 0 violation	Yes; 0 violation
Veber	Yes; 0 violation	Yes; 0 violation
Egan	Yes; 0 violation	Yes; 0 violation
Muegge	Yes; 0 violation	Yes; 0 violation
Bioavailability score	0.55	0.55
Medicinal Chemistry
PAINS	0 alert	0 alert
Brenk	3 alerts: 2-halo_pyridine, imine_1, thiocarbonyl_group	3 alerts: 2-halo_pyridine, imine_1, thiocarbonyl_group
Leadlikeness	No; 2 Violations: MW > 350, Rotors > 7	No; 1 Violation MW > 350
Synthetic accessibility	3.16	3.18